N-[4-[3-chloro-4-(2,2-dimethylpropoxy)-5-fluorophenyl]-1,3-thiazol-2-yl]-2-(4,6-dimethyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-1-yl)acetamide

C23H24ClFN6O4S — CID 46946443

IUPACN-[4-[3-chloro-4-(2,2-dimethylpropoxy)-5-fluorophenyl]-1,3-thiazol-2-yl]-2-(4,6-dimethyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-1-yl)acetamide
SMILESCn1c(=O)c2c(cnn2CC(=O)Nc2nc(-c3cc(F)c(OCC(C)(C)C)c(Cl)c3)cs2)n(C)c1=O
InChIInChI=1S/C23H24ClFN6O4S/c1-23(2,3)11-35-19-13(24)6-12(7-14(19)25)15-10-36-21(27-15)28-17(32)9-31-18-16(8-26-31)29(4)22(34)30(5)20(18)33/h6-8,10H,9,11H2,1-5H3,(H,27,28,32)
InChIKeyGZLJEJQXXLODND-UHFFFAOYSA-N
MW535.00 g/mol
LogP3.41
Rot. Bonds6

About N-[4-[3-chloro-4-(2,2-dimethylpropoxy)-5-fluorophenyl]-1,3-thiazol-2-yl]-2-(4,6-dimethyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-1-yl)acetamide

N-[4-[3-chloro-4-(2,2-dimethylpropoxy)-5-fluorophenyl]-1,3-thiazol-2-yl]-2-(4,6-dimethyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-1-yl)acetamide (PubChem CID 46946443) has the molecular formula C23H24ClFN6O4S and a molecular weight of 535.00 g/mol. Its IUPAC name is N-[4-[3-chloro-4-(2,2-dimethylpropoxy)-5-fluorophenyl]-1,3-thiazol-2-yl]-2-(4,6-dimethyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-1-yl)acetamide.

Molecular Properties

Compound NameN-[4-[3-chloro-4-(2,2-dimethylpropoxy)-5-fluorophenyl]-1,3-thiazol-2-yl]-2-(4,6-dimethyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-1-yl)acetamide
PubChem CID46946443
Molecular FormulaC23H24ClFN6O4S
Molecular Weight535.00 g/mol
Exact Mass534.13
IUPAC NameN-[4-[3-chloro-4-(2,2-dimethylpropoxy)-5-fluorophenyl]-1,3-thiazol-2-yl]-2-(4,6-dimethyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-1-yl)acetamide
SMILESCn1c(=O)c2c(cnn2CC(=O)Nc2nc(-c3cc(F)c(OCC(C)(C)C)c(Cl)c3)cs2)n(C)c1=O
InChIInChI=1S/C23H24ClFN6O4S/c1-23(2,3)11-35-19-13(24)6-12(7-14(19)25)15-10-36-21(27-15)28-17(32)9-31-18-16(8-26-31)29(4)22(34)30(5)20(18)33/h6-8,10H,9,11H2,1-5H3,(H,27,28,32)
InChIKeyGZLJEJQXXLODND-UHFFFAOYSA-N
XLogP3.41
TPSA113.04 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.00
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze N-[4-[3-chloro-4-(2,2-dimethylpropoxy)-5-fluorophenyl]-1,3-thiazol-2-yl]-2-(4,6-dimethyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-1-yl)acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[3-chloro-4-(2,2-dimethylpropoxy)-5-fluorophenyl]-1,3-thiazol-2-yl]-2-(4,6-dimethyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-1-yl)acetamide?
The IUPAC name of N-[4-[3-chloro-4-(2,2-dimethylpropoxy)-5-fluorophenyl]-1,3-thiazol-2-yl]-2-(4,6-dimethyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-1-yl)acetamide (CID 46946443) is N-[4-[3-chloro-4-(2,2-dimethylpropoxy)-5-fluorophenyl]-1,3-thiazol-2-yl]-2-(4,6-dimethyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-1-yl)acetamide.
What is the SMILES notation for N-[4-[3-chloro-4-(2,2-dimethylpropoxy)-5-fluorophenyl]-1,3-thiazol-2-yl]-2-(4,6-dimethyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-1-yl)acetamide?
The canonical SMILES for N-[4-[3-chloro-4-(2,2-dimethylpropoxy)-5-fluorophenyl]-1,3-thiazol-2-yl]-2-(4,6-dimethyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-1-yl)acetamide is Cn1c(=O)c2c(cnn2CC(=O)Nc2nc(-c3cc(F)c(OCC(C)(C)C)c(Cl)c3)cs2)n(C)c1=O.
What is the InChIKey of N-[4-[3-chloro-4-(2,2-dimethylpropoxy)-5-fluorophenyl]-1,3-thiazol-2-yl]-2-(4,6-dimethyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-1-yl)acetamide?
The InChIKey is GZLJEJQXXLODND-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClFN6O4S/c1-23(2,3)11-35-19-13(24)6-12(7-14(19)25)15-10-36-21(27-15)28-17(32)9-31-18-16(8-26-31)29(4)22(34)30(5)20(18)33/h6-8,10H,9,11H2,1-5H3,(H,27,28,32).
What are the key properties of N-[4-[3-chloro-4-(2,2-dimethylpropoxy)-5-fluorophenyl]-1,3-thiazol-2-yl]-2-(4,6-dimethyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-1-yl)acetamide?
N-[4-[3-chloro-4-(2,2-dimethylpropoxy)-5-fluorophenyl]-1,3-thiazol-2-yl]-2-(4,6-dimethyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-1-yl)acetamide has a molecular weight of 535.00 g/mol, XLogP of 3.41, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-chloro-4-(2,2-dimethylpropoxy)-5-fluorophenyl]-1,3-thiazol-2-yl]-2-(4,6-dimethyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-1-yl)acetamide is sourced from PubChem (CID 46946443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).